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PUBCHEM-ZINC05600809

 MMsINC code: MMs03320464
Type: Neutral
Formula: C14H12O2S2
SMILES:   S(=O)(=O)(C(Sc1ccccc1)=C)c1ccccc1
InChI:   InChI=1/C14H12O2S2/c1-12(17-13-8-4-2-5-9-13)18(15,16)14-10-6-3-7-11-14/h2-11H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.38 g/mol  logS: -4.95905  SlogP: 3.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091206  Sterimol/B1: 2.22368  Sterimol/B2: 2.73791  Sterimol/B3: 4.5243
  Sterimol/B4: 7.22793  Sterimol/L: 13.9619 
 
 Surface and Volume Properties
  Accessible surface: 478.15  Positive charged surface: 220.722  Negative charged surface: 257.428  Volume: 250.625
  Hydrophobic surface: 380.57  Hydrophilic surface: 97.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.